James McDonagh

3 Questions 9 Answers 0 Followers

Questions related from James McDonagh

What is the best way to calculate the density of a single component simulation in LAMMPS?

I want to calculate the mass density profile of a pure organic solution over the course of an npt simulation in LAMMPS. Looking at the documentation there are a number of ways you can do this...

07 April 2017 2,820 2 View

Is there an easy way to define the phonon k point list by hand in CASTEP?

Using materials studio to build a CASTEP input for a DFPT phonon calculation, the phonon k point list is built automatically and the calculation follows from a geometry optimisation. As I don't...

28 October 2013 5,022 1 View

Has anyone used upack (Utrecht Crystal Packer)? If so is there a simple reference document for the atom codes and their meaning?

I have been reading through the extensive manual for upack which is generally very helpful but am having difficulties interpreting what all of the atom codes refer too. Is there another document...

18 January 2013 158 0 View